Navigation

HEAS Data Platform · Materials Science Database

Sn4Te2Br3

Alexandria ALEX

Alex-ID: agm005692334 · Space group: C2/m (#12)

Basic Information

Formula
Sn4Te2Br3
Alex-ID
agm005692334
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.80
ų
Cell a
4.6654
Å
Cell b
4.6654
Å
Cell c
17.6317
Å
α angle
93.94
°
β angle
86.06
°
γ angle
125.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn4Te2Br3
Sn
4.00 · 44.4%
Te
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1088
eV/atom
Formation energy
-0.4011
eV/atom
Corrected total energy
-30.9228
eV
Raw total energy
-30.9228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

SnTe Sn SnBr2

Computed at

2023-06-26 19:03:00.163046

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692334).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005692334
data_agm005692334
_cell_length_a     4.66541
_cell_length_b     4.66541
_cell_length_c     17.63167
_cell_angle_alpha  93.93703
_cell_angle_beta   86.06297
_cell_angle_gamma  125.42390
_cell_volume       311.79527
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sn1 Sn 0.33076 0.66924 0.89069 1.00000
  Sn2 Sn 0.00372 0.99628 0.31517 1.00000
  Sn3 Sn 0.99628 0.00372 0.68483 1.00000
  Sn4 Sn 0.66924 0.33076 0.10931 1.00000
  Te1 Te 0.65932 0.34068 0.79340 1.00000
  Te2 Te 0.34068 0.65932 0.20660 1.00000
  Br1 Br 0.67239 0.32760 0.40190 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.32761 0.67240 0.59810 1.00000
Get direct link